1,4-bis(2-hydroxyethyl) benzene-1,4-dicarboxylate

• ChemBase ID: 126165
• Molecular Formular: C12H14O6
• Molecular Mass: 254.23596
• Monoisotopic Mass: 254.07903817
• SMILES: O=C(OCCO)c1ccc(C(=O)OCCO)cc1
• Canonical SMILES: OCCOC(=O)c1ccc(cc1)C(=O)OCCO
• InChI: InChI=1S/C12H14O6/c13-5-7-17-11(15)9-1-2-10(4-3-9)12(16)18-8-6-14/h1-4,13-14H,5-8H2
• InChIKey: QPKOBORKPHRBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(2-hydroxyethyl) benzene-1,4-dicarboxylate
• IUPAC Traditional name: 1,4-bis(2-hydroxyethyl) benzene-1,4-dicarboxylate
• Synonyms: Bis(2-Hydroxyethyl) terephthalate; Bis(2-hydroxyethyl) terephthalate; 对苯二甲酸双(2-羟乙基)酯

Database IDs

• CAS Number: 959-26-2
• EC Number: 213-497-6
• MDL Number: MFCD00081066
• PubChem SID: 162220506; 24870250
• PubChem CID: 13739
• Chemspider ID: 13144
• Wikipedia Title: Bis(2-Hydroxyethyl)_terephthalate

CALCULATED PROPERTIES

• Acid pKa: 14.794877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.59999573
• LogD (pH = 7.4): 0.59999573
• Log P: 0.59999573
• Molar Refractivity: 62.6932 cm^3
• Polarizability: 24.203629 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-109 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Linear Formula: C6H4-1,4-(CO2CH2CH2OH)2

DETAILS

Sigma Aldrich - 465151

Packaging
100, 500 g in poly bottle